Molecule

ID:40508

General Information
Structure
Molecular Formula
C₂₂H₁₈O₄
Molecular Mass
346.37592
Exact Mass
346.12050906
Charge
0
InChI
InChI=1S/C22H18O4/c23-22(24)15-10-18-8-4-5-9-21(18)26-20-13-11-19(12-14-20)25-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,23,24)/b15-10+
InChIKey
JQMLAYZHMPOUGD-XNTDXEJSSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1Oc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
C(=C\C(=O)O)/c1c(Oc2ccc(OCc3ccccc3)cc2)cccc1
Calculated Properties
JChem
Acid pKa
3.760071
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4624076
LogD (pH = 7.4)
1.92291
Log P
5.203175
Molar Refractivity
100.3765
Polarizability
38.63303
Polar Surface Area
55.76
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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